[Wien] Problem Regarding SLATER Calculations

[tran at theochem.tuwien.ac.at]

Not this. If your calculation with run_vnonloc_lapw ran
properly, then the following scf files should have been created:

case_SLATER_updated_1.scf
case_SLATER_fixed_1.scf
case_SLATER_updated_2.scf
case_SLATER_fixed_2.scf
case_SLATER_updated_3.scf
case_SLATER_fixed_3.scf
etc.

Are there such files in the directory?

On Wednesday 2017-06-28 14:31, apande at iitk.ac.in wrote:

>Date: Wed, 28 Jun 2017 14:31:38
>From: apande at iitk.ac.in
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] Problem Regarding SLATER Calculations
>
> The following scf files were created in the directory:
>
> case.scf
> case.scf0
> case.scfm
> case.scf1dn
> case.scf1up
> case.scf2dn
> case.scf2up
> case.scfcdn
> case.scfcup
> case.scf0_grr
>
> The band gap was read from case.scf2up or case.scf2dn (both had same values)
>
> With Regards
> Aditya Pande
>
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